Showing metabocard for beta-Carboline (BMDB0095967)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 16:59:00 UTC
Update Date2020-04-22 18:55:13 UTC
BMDB IDBMDB0095967
Secondary Accession Numbers
  • BMDB95967
Metabolite Identification
Common Namebeta-Carboline
Descriptionbeta-Carboline, also known as norharman or 9H-b-carboline, belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Based on a literature review a significant number of articles have been published on beta-Carboline.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,9-DiazafluoreneChEBI
2-AzacarbazoleChEBI
9H-beta-CarbolineChEBI
9H-Pyrido(3,4-b)indoleChEBI
9H-Pyrido[3,4-b]indoleChEBI
CarbazolineChEBI
NorharmanChEBI
NorharmaneChEBI
9H-b-CarbolineGenerator
9H-Β-carbolineGenerator
b-CarbolineGenerator
Β-carbolineGenerator
Norharman hydrochlorideMeSH, HMDB
NorhormaneMeSH, HMDB
beta-CarbolineHMDB
Chemical FormulaC11H8N2
Average Molecular Weight168.1946
Monoisotopic Molecular Weight168.068748266
IUPAC Name9H-pyrido[3,4-b]indole
Traditional Nameβ-carboline
CAS Registry NumberNot Available
SMILES
N1C2=CC=CC=C2C2=CC=NC=C12
InChI Identifier
InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H
InChI KeyAIFRHYZBTHREPW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassPyridoindoles
Direct ParentBeta carbolines
Alternative Parents
Substituents
  • Beta-carboline
  • Indole
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.56ALOGPS
logP1.87ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)13.22ChemAxon
pKa (Strongest Basic)5.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity51.32 m³·mol⁻¹ChemAxon
Polarizability18.07 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012897
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007945
KNApSAcK IDC00026537
Chemspider ID58486
KEGG Compound IDC20157
BioCyc IDCPD-15304
BiGG IDNot Available
Wikipedia LinkBeta-Carboline
METLIN IDNot Available
PubChem Compound64961
PDB IDNRH
ChEBI ID109895
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available